2,4-dioxo-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-3-yl diethyl phosphate

• ChemBase ID: 157742
• Molecular Formular: C16H16NO6P
• Molecular Mass: 349.275101
• Monoisotopic Mass: 349.07152387
• SMILES: CCOP(=O)(OCC)On1c(=O)c2cccc3c2c(ccc3)c1=O
• Canonical SMILES: CCOP(=O)(On1c(=O)c2cccc3c2c(c1=O)ccc3)OCC
• InChI: InChI=1S/C16H16NO6P/c1-3-21-24(20,22-4-2)23-17-15(18)12-9-5-7-11-8-6-10-13(14(11)12)16(17)19/h5-10H,3-4H2,1-2H3
• InChIKey: QNSIFYWAPWSAIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dioxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaen-3-yl diethyl phosphate
• IUPAC Traditional name: maretin
• Synonyms: O,O-Diethyl N-hydroxynaphthalimide phosphate; Naphthalophos; Naftalofos; N-羟基萘二甲酰亚氨基磷酸二乙酯; 驱虫膦; 萘酞磷

Database IDs

• CAS Number: 1491-41-4
• EC Number: 216-078-6
• MDL Number: MFCD00864515
• PubChem SID: 162251879; 24861052
• PubChem CID: 15148

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.727457
• LogD (pH = 7.4): 2.727457
• Log P: 2.727457
• Molar Refractivity: 86.8643 cm^3
• Polarizability: 34.419514 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: QK5775000
• European Hazard Symbols: Toxic (T)
• UN Number: 3464
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 24/25
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H310
• GHS Precautionary statements: P280-P301 + P310-P302 + P350-P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3464 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C16H16NO6P

DETAILS

Sigma Aldrich - 34231

Legal Information
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